Conformers

ACONFL

Summary

Performance in predicting relative conformer energies of 12 C12H26, 16 C16H34 and 20 C20H42 conformers. Reference data from PNO-LCCSD(T)-F12/ AVQZ calculations.

Metrics

  1. Conformer energy error

For each complex, the the relative energy is calculated by taking the difference in energy between the given conformer and the reference (zero-energy) conformer. This is compared to the reference conformer energy, calculated in the same way.

Computational cost

Low: tests are likely to take minutes to run on CPU.

Data availability

Input structures:

  • Conformational Energy Benchmark for Longer n-Alkane Chains Sebastian Ehlert, Stefan Grimme, and Andreas Hansen The Journal of Physical Chemistry A 2022 126 (22), 3521-3535 DOI: 10.1021/acs.jpca.2c02439

Reference data:

  • Same as input data

  • \(PNO-LCCSD(T)-F12/ AVQZ\) level of theory: a local, explicitly correlated coupled cluster method.